FMO DATABASE

FMODB ID: J3779

Calculation Name: 1WWP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WWP

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKK7

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1029011.664864
FMO2-HF: Nuclear repulsion	981384.01569
FMO2-HF: Total energy	-47627.649174
FMO2-MP2: Total energy	-47768.12309

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.284	1.702	5.147	-3.37	-7.762	-0.014

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.005

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	GLU	-1	-0.818	-0.906	3.876	-3.290	-1.845	-0.007	-0.507	-0.930	0.001
4	A	4	LYS	1	0.955	0.976	4.136	2.005	2.315	0.000	-0.039	-0.271	0.000
5	A	5	ALA	0	-0.013	-0.004	2.523	-0.005	0.809	0.849	-0.473	-1.191	0.000
6	A	6	LEU	0	0.048	0.024	4.489	0.667	0.862	0.000	-0.027	-0.167	0.000
7	A	7	ALA	0	-0.036	-0.018	7.313	0.428	0.428	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.035	-0.002	6.830	0.180	0.180	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.012	0.013	8.150	0.244	0.244	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.857	0.911	9.832	0.989	0.989	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.899	-0.920	11.580	-0.864	-0.864	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.004	-0.016	12.637	0.076	0.076	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.009	-0.015	13.221	0.069	0.069	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.080	-0.040	15.158	0.055	0.055	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.016	0.017	17.760	0.028	0.028	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.953	-0.981	20.221	-0.187	-0.187	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.943	-0.978	23.627	-0.178	-0.178	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.073	-0.001	19.664	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.026	-0.036	21.371	0.028	0.028	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.000	-0.036	20.735	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.031	0.025	17.845	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.805	-0.865	16.809	-0.371	-0.371	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.858	0.917	15.740	0.171	0.171	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.871	-0.933	15.464	-0.297	-0.297	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.043	-0.021	12.730	-0.054	-0.054	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.001	-0.007	11.180	-0.151	-0.151	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.000	-0.002	11.113	-0.078	-0.078	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.015	0.004	7.567	0.066	0.066	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.832	0.876	6.657	0.839	0.839	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.009	0.014	6.275	-0.355	-0.355	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.790	-0.859	7.490	-0.223	-0.223	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.016	-0.030	2.350	-0.741	0.066	1.459	-0.468	-1.798	-0.001
33	A	33	THR	0	-0.031	-0.029	2.770	-2.455	-0.900	0.447	-0.956	-1.046	-0.012
34	A	34	PHE	0	0.029	0.010	4.633	0.771	0.800	-0.001	-0.006	-0.022	0.000
35	A	35	GLU	-1	-0.849	-0.916	4.932	1.114	1.114	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.034	-0.020	2.391	-0.535	0.071	2.398	-0.857	-2.147	-0.002
37	A	37	PHE	0	0.036	0.012	4.018	0.448	0.673	0.002	-0.037	-0.190	0.000
38	A	38	TRP	0	-0.013	-0.020	6.994	0.207	0.207	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.844	0.931	5.639	-1.725	-1.725	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.031	0.023	5.484	-0.141	-0.141	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.013	0.002	7.332	-0.497	-0.497	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.038	-0.027	10.504	0.033	0.033	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.003	0.001	9.086	-0.167	-0.167	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.039	0.019	10.693	-0.193	-0.193	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.005	-0.013	12.184	-0.134	-0.134	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.834	0.898	14.156	-0.724	-0.724	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.995	-1.010	11.376	0.696	0.696	0.000	0.000	0.000	0.000
48	A	48	LYN	0	-0.050	-0.001	13.034	-0.107	-0.107	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.913	-0.957	16.956	0.245	0.245	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.021	0.014	18.708	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.072	-0.033	19.116	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.789	-0.874	17.488	0.643	0.643	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.019	0.007	16.679	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.020	-0.003	15.716	0.092	0.092	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.004	-0.008	15.167	0.072	0.072	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.107	0.047	12.714	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.821	0.881	14.447	-0.183	-0.183	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.041	-0.008	17.982	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.051	0.024	12.538	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.011	0.020	14.729	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.903	0.945	16.931	-0.259	-0.259	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.053	0.037	18.205	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.028	0.007	15.895	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.806	0.891	18.009	-0.211	-0.211	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.921	-0.945	21.175	0.203	0.203	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.013	0.014	18.570	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.007	0.006	21.692	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.038	-0.020	14.589	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.062	-0.023	15.761	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.934	0.964	19.451	-0.061	-0.061	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.768	-0.896	22.273	0.100	0.100	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.930	-0.963	23.729	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.748	-0.836	18.932	0.016	0.016	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.005	0.002	19.265	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.832	0.899	19.897	-0.073	-0.073	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.040	0.033	17.308	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.027	0.004	15.804	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.069	-0.050	16.174	0.020	0.020	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.026	0.025	18.615	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.023	0.004	11.793	-0.051	-0.051	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.039	-0.028	13.928	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.798	-0.876	15.228	0.108	0.108	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.731	-0.836	15.689	-0.107	-0.107	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.764	0.888	8.900	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.104	-0.061	13.580	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.012	-0.012	16.427	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.029	-0.043	12.285	0.013	0.013	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.001	0.024	15.330	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	89	HIS	0	0.013	0.010	16.533	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.097	-0.064	16.664	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.050	0.039	19.437	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.054	-0.029	21.672	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.717	-0.847	22.956	-0.163	-0.163	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.020	-0.006	23.652	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.042	0.025	19.642	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.093	0.051	18.961	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.859	0.909	19.253	0.132	0.132	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.099	-0.052	21.431	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.010	-0.006	15.264	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.025	0.001	16.395	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.941	0.962	17.882	0.118	0.118	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.868	0.935	17.805	0.108	0.108	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.013	0.012	12.649	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.011	0.011	14.834	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.880	-0.951	16.678	-0.206	-0.206	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.058	-0.053	12.877	0.023	0.023	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.019	0.005	12.061	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.968	0.982	12.916	0.263	0.263	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.004	0.007	14.110	0.018	0.018	0.000	0.000	0.000	0.000
110	A	110	MET	0	-0.001	-0.008	9.369	0.051	0.051	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.842	-0.907	11.224	-0.592	-0.592	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.044	-0.035	12.329	0.056	0.056	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.036	-0.017	12.076	0.042	0.042	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.011	-0.002	6.552	0.102	0.102	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.027	-0.003	10.004	0.007	0.007	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.814	0.857	12.378	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.008	0.016	9.066	0.027	0.027	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.917	0.976	11.166	0.353	0.353	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.918	0.945	12.259	-0.223	-0.223	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)